68482
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.5603   -0.3580   -1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    2.3883   -0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    2.4567    1.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.5131    0.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.6239    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    0.5120    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.2673   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -1.8901    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.3899   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.3784    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -2.0235   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -0.8894   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233    0.3977   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -0.8149    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.5153   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -0.6974    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.8512    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445   -0.0322    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.2769    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -2.7790    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700    1.2545    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -3.0105   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -0.9934   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    0.8364   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -1.3664    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    1.0339   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.1296    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765    0.0581    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    3.2889   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68482

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
4
9
2
6
7
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 -0.15
19 0.37
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 -0.55
5 0.12
6 0.09
7 0.09
8 -0.15
9 0.54

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 17 anion
6 5 6 8 10 11 12 rings
6 7 13 14 15 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
00010B8200000008

>  <PUBCHEM_MMFF94_ENERGY>
80.5328

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113333111690299507
104564 63 18128541457609898848
11471102 20 18411416211406610626
11552529 35 18127420153677123219
11615757 297 18273216408825858691
12236239 1 17418091009851991610
12507557 5 18201999941246314187
12507560 40 18260269668183204181
12670545 47 17894623790616171671
13134695 92 18272927211387459312
13583140 156 18341048618623268231
14252887 29 18201157651084285286
14341114 176 18337120003241629521
14866123 147 16968294817238702027
15653759 3 17967813851402381433
17349148 13 16988838385066224959
17357990 137 17131566023379205121
17804303 29 17748832903901677567
1813 80 17773328854843047862
18186145 218 18273215317582535375
18785283 64 18043253646529760804
200 152 18201995521899240939
20645477 70 18340200787214735382
21033648 29 18114167636979621421
21041028 32 18342739559710696768
22289505 5 18337664213788800652
22854114 111 18342175630251355385
23175994 123 18337113354294833446
23184049 59 18201718435825206094
23402539 116 13686006575567827003
23559900 14 18040151825369086735
474 4 17843385526449149192
5895379 119 14835863784117587456
602551 16 16732989764033605403
6049 1 18113333115874471197
7495541 125 17603309271447841482
8272917 22 18201162035950495591
9971528 1 17775284941805166554
9981440 41 16837097198877529120

>  <PUBCHEM_SHAPE_MULTIPOLES>
347.84
9.12
1.96
1.19
5.39
0.9
0.11
-1.65
-0.96
-2.29
-0.29
0.85
0.16
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
752.804

>  <PUBCHEM_SHAPE_VOLUME>
189.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
